2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide

C25H29FN4O2S — CID 46674945

About 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide (PubChem CID 46674945) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide.

Molecular Properties

• Compound Name: 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
• PubChem CID: 46674945
• Molecular Formula: C25H29FN4O2S
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.20
• IUPAC Name: 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide
• SMILES: C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)NC(CCC)c1ccccc1
• InChI: InChI=1S/C25H29FN4O2S/c1-4-11-21(19-12-7-6-8-13-19)27-24(31)18(3)33-25-29-28-23(30(25)16-5-2)17-32-22-15-10-9-14-20(22)26/h5-10,12-15,18,21H,2,4,11,16-17H2,1,3H3,(H,27,31)
• InChIKey: JWJCAFABCCWYDE-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?

The IUPAC name of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide (CID 46674945) is 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide.

What is the SMILES notation for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?

The canonical SMILES for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide is C=CCn1c(COc2ccccc2F)nnc1SC(C)C(=O)NC(CCC)c1ccccc1.

What is the InChIKey of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?

The InChIKey is JWJCAFABCCWYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-4-11-21(19-12-7-6-8-13-19)27-24(31)18(3)33-25-29-28-23(30(25)16-5-2)17-32-22-15-10-9-14-20(22)26/h5-10,12-15,18,21H,2,4,11,16-17H2,1,3H3,(H,27,31).

What are the key properties of 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide?

2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide has a molecular weight of 468.60 g/mol, XLogP of 5.32, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(2-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)propanamide is sourced from PubChem (CID 46674945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).